3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid

C15H13BrO3S — CID 77011370

IUPAC3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(OCc2ccc(Br)s2)c(C=CC(=O)O)c1
InChIInChI=1S/C15H13BrO3S/c1-10-2-5-13(11(8-10)3-7-15(17)18)19-9-12-4-6-14(16)20-12/h2-8H,9H2,1H3,(H,17,18)
InChIKeyYDVZKXHXAUWIHB-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.50
Rot. Bonds5

About 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid

3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid (PubChem CID 77011370) has the molecular formula C15H13BrO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid
PubChem CID77011370
Molecular FormulaC15H13BrO3S
Molecular Weight353.24 g/mol
Exact Mass351.98
IUPAC Name3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(OCc2ccc(Br)s2)c(C=CC(=O)O)c1
InChIInChI=1S/C15H13BrO3S/c1-10-2-5-13(11(8-10)3-7-15(17)18)19-9-12-4-6-14(16)20-12/h2-8H,9H2,1H3,(H,17,18)
InChIKeyYDVZKXHXAUWIHB-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 104799304
(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471807
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43324999
(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43142028
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
2-bromo-5-[(2-chloro-4-methylphenoxy)methyl]thiophene
CID 63457739
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid (CID 77011370) is 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid is Cc1ccc(OCc2ccc(Br)s2)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid?
The InChIKey is YDVZKXHXAUWIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3S/c1-10-2-5-13(11(8-10)3-7-15(17)18)19-9-12-4-6-14(16)20-12/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid?
3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid has a molecular weight of 353.24 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77011370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).